The Theoretical Studies of Deuterium Kinetic Isotope Effect（KIE） on H₂O+Cl→HCl+OH

Conventional transition state theory, varational transition state theory calculations have been carried out for the case of the deuterium kinetic isotope effect（KIE）in the reactions HOD+Cl→DCl+OH（R2）and HOD+Cl→HCl+OD（R3） Factorization analyses of the KIE are presented to illustrate the contributions of translation, rotation, and vibration Because the OD bond in R3 reaction is a spectator, the DKIE in the R3 is less than the D KIE in the R2.It is concluded that vibrational contribution is the dominant in the R2 reaction.